2-ethoxy-3-[4-[2-[heptyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid

C30H44N2O5 — CID 22231139

About 2-ethoxy-3-[4-[2-[heptyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[heptyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22231139) has the molecular formula C30H44N2O5 and a molecular weight of 512.69 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[heptyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[heptyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22231139
• Molecular Formula: C30H44N2O5
• Molecular Weight: 512.69 g/mol
• Exact Mass: 512.33
• IUPAC Name: 2-ethoxy-3-[4-[2-[heptyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1cc(C)c(C)cc1C
• InChI: InChI=1S/C30H44N2O5/c1-6-8-9-10-11-16-32(30(35)31-27-20-23(4)22(3)19-24(27)5)17-18-37-26-14-12-25(13-15-26)21-28(29(33)34)36-7-2/h12-15,19-20,28H,6-11,16-18,21H2,1-5H3,(H,31,35)(H,33,34)
• InChIKey: HKHYFFAIHCBSQN-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.69
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[heptyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[heptyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (CID 22231139) is 2-ethoxy-3-[4-[2-[heptyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[heptyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[heptyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is CCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1cc(C)c(C)cc1C.

What is the InChIKey of 2-ethoxy-3-[4-[2-[heptyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

The InChIKey is HKHYFFAIHCBSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O5/c1-6-8-9-10-11-16-32(30(35)31-27-20-23(4)22(3)19-24(27)5)17-18-37-26-14-12-25(13-15-26)21-28(29(33)34)36-7-2/h12-15,19-20,28H,6-11,16-18,21H2,1-5H3,(H,31,35)(H,33,34).

What are the key properties of 2-ethoxy-3-[4-[2-[heptyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[heptyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 512.69 g/mol, XLogP of 6.53, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[heptyl-[(2,4,5-trimethylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).